{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,24]],"date-time":"2025-10-24T12:44:58Z","timestamp":1761309898318},"reference-count":89,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2015,9,1]],"date-time":"2015-09-01T00:00:00Z","timestamp":1441065600000},"content-version":"tdm","delay-in-days":5570,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Comput. Chem."],"published-print":{"date-parts":[[2000,6]]},"DOI":"10.1002\/(sici)1096-987x(200006)21:8<607::aid-jcc3>3.0.co;2-r","type":"journal-article","created":{"date-parts":[[2002,8,25]],"date-time":"2002-08-25T04:06:00Z","timestamp":1030248360000},"page":"607-625","source":"Crossref","is-referenced-by-count":13,"title":["Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions"],"prefix":"10.1002","volume":"21","author":[{"given":"Jordi","family":"Vill\ufffd","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"J\ufffdrg","family":"Bentzien","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"\ufffdngels","family":"Gonz\ufffdlez-Lafont","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jos\ufffd M.","family":"Lluch","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Juan","family":"Bertran","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Arieh","family":"Warshel","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","reference":[{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB1.1","first-page":"1450","volume":"84","author":"Friedel","year":"1877","journal-title":"Comput Rend"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB1.2","first-page":"74","volume":"85","author":"Friedel","year":"1877","journal-title":"Comput Rend"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB2","first-page":"25","volume-title":"Friedel-Crafts and Related Reactions","volume":"I","author":"Olah","year":"1963","unstructured":"In: Ed. Friedel-Crafts and Related Reactions, Vol. I; Wiley: New York, 1963; p. 25."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB3","doi-asserted-by":"crossref","first-page":"2174","DOI":"10.1039\/JR9570002174","author":"Olah","year":"1957","journal-title":"J Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB4","first-page":"417","volume-title":"Friedel-Crafts and Related Reactions","volume":"II","author":"Drahowzal","year":"1964","unstructured":"In: Ed., Friedel-Crafts and Related Reactions, Vol. II; Wiley: New York, 1964; p. 417."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB5","first-page":"201","volume-title":"Friedel-Crafts and Related Reactions","volume":"I","author":"Olah","year":"1963","unstructured":"In: Ed. Friedel-Crafts and Related Reactions, Vol. I; Wiley: New York, 1963; p. 201."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB6","first-page":"367","volume-title":"Friedel-Crafts and Related Reactions","volume":"I","author":"Bazz","year":"1963","unstructured":"; In: Ed., Friedel-Crafts and Related Reactions, Vol. I; Wiley: New York, 1963; p. 367."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB7.1","first-page":"3477","volume":"246","author":"Jenny","year":"1958","journal-title":"Comput Rend"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB7.2","first-page":"3555","volume":"248","author":"Jenny","year":"1959","journal-title":"Comput Rend"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB7.3","first-page":"1659","volume":"250","author":"Jenny","year":"1960","journal-title":"Comput Rend"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB8.1","doi-asserted-by":"crossref","first-page":"1146","DOI":"10.1021\/j100876a029","volume":"70","author":"Nakana","year":"1966","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB8.2","doi-asserted-by":"crossref","first-page":"1380","DOI":"10.1021\/j100814a002","volume":"66","author":"Nelson","year":"1962","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB8.3","doi-asserted-by":"crossref","first-page":"2562","DOI":"10.1021\/ja00711a067","volume":"92","author":"Olah","year":"1970","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB8.4","doi-asserted-by":"crossref","first-page":"156","DOI":"10.1021\/ja00756a027","volume":"94","author":"Olah","year":"1972","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB8.5","first-page":"623","volume-title":"Friedel-Crafts and Related Reactions","volume":"I","author":"Olah","year":"1963","unstructured":"(e) ; In: Ed., Friedel-Crafts and Related Reactions, Vol. I; Wiley: New York, 1963; p. 623."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB9","volume-title":"Hydrocarbon Chemistry","author":"Olah","year":"1987","unstructured":"; ; ; ; In: Hydrocarbon Chemistry; Wiley: New York, 1987."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB10.1","doi-asserted-by":"crossref","first-page":"6285","DOI":"10.1021\/ja01120a052","volume":"75","author":"Brown","year":"1953","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB10.2","doi-asserted-by":"crossref","first-page":"2185","DOI":"10.1021\/ja01591a045","volume":"78","author":"Jungk","year":"1956","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB10.3","first-page":"3520","volume":"81","author":"Brown","year":"1959","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB11.1","doi-asserted-by":"crossref","first-page":"3261","DOI":"10.1021\/ja01040a029","volume":"91","author":"Olah","year":"1969","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB11.2","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1002\/anie.197301731","volume":"12","author":"Olah","year":"1973","journal-title":"Angew Chem Int Ed"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB12.1","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-93213-7","volume-title":"Unified Valence Bond Theory of Electronic Structure","author":"Epiotis","year":"1982","unstructured":"(a) ; ; In: Unified Valence Bond Theory of Electronic Structure; Springer: Heidelberg, 1982;"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB12.2","doi-asserted-by":"crossref","first-page":"2708","DOI":"10.1021\/ja00374a005","volume":"104","author":"Shaik","year":"1982","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB12.3","doi-asserted-by":"crossref","first-page":"363","DOI":"10.1021\/ar00094a001","volume":"16","author":"Pross","year":"1983","journal-title":"Acc Chem Res"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB12.4","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1002\/9780470171943.ch4","volume":"15","author":"Shaik","year":"1985","journal-title":"Prog Phys Org Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB13.1","first-page":"155","volume":"67","author":"Bernardi","year":"1987","journal-title":"Adv Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB13.2","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1002\/jcc.540080405","volume":"8","author":"Bernardi","year":"1987","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB13.3","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1021\/ja00313a012","volume":"106","author":"Bernardi","year":"1984","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB13.4","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1021\/ar00180a002","volume":"23","author":"Bernardi","year":"1990","journal-title":"Acc Chem Rev"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB14.1","volume-title":"Computer Modeling of Chemical Reactions in Enzymes and in Solutions","author":"Warshel","year":"1991","unstructured":"(a) In: Computer Modeling of Chemical Reactions in Enzymes and in Solutions; Wiley: New York, 1991;"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB14.2","doi-asserted-by":"crossref","first-page":"6218","DOI":"10.1021\/ja00540a008","volume":"102","author":"Warshel","year":"1980","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB14.3","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1016\/0022-2836(88)90445-7","volume":"201","author":"Warshel","year":"1988","journal-title":"J Mol Biol"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB14.4","doi-asserted-by":"crossref","first-page":"5297","DOI":"10.1021\/ja00224a011","volume":"110","author":"Hwang","year":"1988","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB14.5","first-page":"4680","volume":"28","author":"?qvist","year":"1988","journal-title":"Biochemistry"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB14.6","doi-asserted-by":"crossref","first-page":"2523","DOI":"10.1021\/cr00023a010","volume":"93","author":"?qvist","year":"1993","journal-title":"Chem Rev"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB14.7","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1002\/jcc.540140205","volume":"14","author":"Lee","year":"1993","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.1","doi-asserted-by":"crossref","first-page":"821","DOI":"10.1002\/qua.560382480","volume":"24","author":"Kim","year":"1990","journal-title":"Int J Quantum Chem Quantum Chem Symp"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.2","doi-asserted-by":"crossref","first-page":"10508","DOI":"10.1021\/ja00052a055","volume":"114","author":"Kim","year":"1992","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.3","doi-asserted-by":"crossref","first-page":"10528","DOI":"10.1021\/ja00052a056","volume":"114","author":"Kim","year":"1992","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.4","doi-asserted-by":"crossref","first-page":"5884","DOI":"10.1021\/j100378a052","volume":"94","author":"Chang","year":"1990","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.5","doi-asserted-by":"crossref","first-page":"4341","DOI":"10.1063\/1.462826","volume":"96","author":"Chang","year":"1992","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.6","first-page":"119","volume-title":"Quantum Mechanical Simulation Methods for Studying Biological Systems","author":"Bala","year":"1995","unstructured":"(f) ; ; ; In: ; Eds., Quantum Mechanical Simulation Methods for Studying Biological Systems; Springer: Berlin, 1995; p. 119;"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.7","doi-asserted-by":"crossref","first-page":"1143","DOI":"10.1002\/(SICI)1097-461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-#","volume":"60","author":"Grochowski","year":"1996","journal-title":"Int J Quantum Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.8","doi-asserted-by":"crossref","first-page":"2535","DOI":"10.1021\/jp952642s","volume":"100","author":"Bala","year":"1996","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.9","doi-asserted-by":"crossref","first-page":"3039","DOI":"10.1063\/1.466445","volume":"100","author":"Lobaugh","year":"1994","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.10","first-page":"23","volume":"267","author":"Neria","year":"1997","unstructured":"(j) ; 1997, 267, 23;"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.11","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1016\/S0009-2614(97)01365-1","volume":"284","author":"Vuilleumier","year":"1998","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.12","doi-asserted-by":"crossref","first-page":"5547","DOI":"10.1021\/jp9818131","volume":"102","author":"Schmitt","year":"1998","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB15.13","doi-asserted-by":"crossref","first-page":"2718","DOI":"10.1063\/1.480846","volume":"112","author":"Kim","year":"2000","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB17","doi-asserted-by":"crossref","first-page":"5183","DOI":"10.1021\/j100071a003","volume":"98","author":"Wesolowski","year":"1994","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB18","doi-asserted-by":"crossref","first-page":"1091","DOI":"10.1039\/P29890001091","author":"Branchadell","year":"1989","journal-title":"J Chem Soc Perkin Trans II"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB19","author":"Frisch","year":"1995","unstructured":"; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; GAUSSIAN-94; Gaussian: Pittsburgh, PA, 1995."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB20","doi-asserted-by":"crossref","first-page":"5583","DOI":"10.1021\/jp9705075","volume":"101","author":"Flori\u00e1n","year":"1997","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB21.1","author":"Flori\u00e1n","year":"1997","unstructured":"(a) ; CHEMSOL, version 1.12; University of Southern California: Los Angeles, 1997;"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB21.2","unstructured":"(b) Program CHEMSOL can be downloaded from the anonymous ftp server usc.edu, directory \/pub\/warshel\/cs."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB22","first-page":"117","volume":"55","author":"Miertus","year":"1981","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB23","doi-asserted-by":"crossref","first-page":"6234","DOI":"10.1021\/ja00128a009","volume":"117","author":"Kong","year":"1995","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB24","doi-asserted-by":"crossref","first-page":"17516","DOI":"10.1021\/j100049a009","volume":"99","author":"Muller","year":"1995","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB25.1","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1021\/ja00287a028","volume":"107","author":"Chandrasekhar","year":"1985","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB25.2","doi-asserted-by":"crossref","first-page":"2974","DOI":"10.1021\/ja00296a024","volume":"107","author":"Chandrasekhar","year":"1985","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB26","author":"Vill\u00e0","year":"1999","unstructured":"; SIMPLEVB, University of Southern California: Los Angeles, CA, 1999."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB27.1","volume-title":"Genetic Algorithms in Search, Optimization & Machine Learning","author":"Goldberg","year":"1989","unstructured":"(a) In: Genetic Algorithms in Search, Optimization & Machine Learning; Addison-Wesley: Reading, MA, 1989;"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB27.2","author":"Carroll","year":"1997","unstructured":"(b) GA, version 1.6.4, University of Illinois at Urbana-Champaign: Urbana, IL, 1997."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB28.1","doi-asserted-by":"crossref","first-page":"5559","DOI":"10.1021\/ja980131o","volume":"120","author":"Vill\u00e0","year":"1998","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB28.2","doi-asserted-by":"crossref","first-page":"12141","DOI":"10.1021\/ja982616i","volume":"120","author":"Vill\u00e0","year":"1998","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB28.3","doi-asserted-by":"crossref","first-page":"5061","DOI":"10.1021\/jp990970c","volume":"103","author":"Vill\u00e0","year":"1999","journal-title":"J Phys Chem A"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB29","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1063\/1.448975","volume":"82","author":"Hay","year":"1985","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB30.1","doi-asserted-by":"crossref","first-page":"715","DOI":"10.1021\/ja00237a013","volume":"109","author":"Hwang","year":"1987","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB30.2","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1093\/protein\/5.3.215","volume":"5","author":"Lee","year":"1992","journal-title":"Prot Eng"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB31","volume-title":"Comprehensive Chemical Kinetics","volume":"12","author":"Abraham","year":"1973","unstructured":"In: ; Eds., Comprehensive Chemical Kinetics, Vol. 12; Elsevier: Amsterdam, 1973."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB32.1","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"Krishnan","year":"1980","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB32.2","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","author":"M\u00f8ller","year":"1934","journal-title":"Phys Rev"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB33","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1039\/FD9929300225","volume":"93","author":"Warshel","year":"1992","journal-title":"Faraday Discuss"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB34.1","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1055\/s-1980-29019","author":"Yakobson","year":"1980","journal-title":"Synthesis"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB34.2","doi-asserted-by":"crossref","first-page":"7038","DOI":"10.1021\/ja00335a029","volume":"106","author":"DeHaan","year":"1984","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB35","doi-asserted-by":"crossref","first-page":"6234","DOI":"10.1021\/ja00128a009","volume":"117","author":"Kong","year":"1995","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB36","doi-asserted-by":"crossref","first-page":"1757","DOI":"10.1039\/FT9949001757","volume":"90","author":"Tu\u00f1\u00f3n","year":"1994","journal-title":"J Chem Soc Faraday Trans"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB37","volume-title":"Lange's Handbook of Chemistry","author":"Dean","year":"1992","unstructured":"Lange's Handbook of Chemistry; McGraw-Hill: New York, 1992."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB38","doi-asserted-by":"crossref","first-page":"6109","DOI":"10.1021\/ja00280a002","volume":"108","author":"Pearson","year":"1986","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB39","volume-title":"Handbook of Chemistry and Physics","author":"Lide","year":"1996","unstructured":"Ed. Handbook of Chemistry and Physics, 77th ed.; CRC Press: Boca Raton, FL, 1996."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB40","volume-title":"Thermochemical Kinetics","author":"Benson","year":"1976","unstructured":"In: Thermochemical Kinetics; Wiley: New York, 1976."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB41","series-title":"TRC Data Seri","volume-title":"Thermodynamic of Organics Compounds in the Gas State","volume":"I","author":"Frenkel","year":"1994","unstructured":"; ; ; ; In: Thermodynamic of Organics Compounds in the Gas State, Vol. I, TRC Data Series; Thermodynamic Research Center: College Station, TX, 1994."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB42","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-6550-2","volume-title":"Solvation Thermodynamics","author":"Ben-Naim","year":"1987","unstructured":"In: Solvation Thermodynamics; Plenum Press: New York, 1987."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB43","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1063\/1.555726","volume":"13","author":"Alberty","year":"1984","journal-title":"J Chem Phys Ref Data"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB44","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1063\/1.555745","volume":"14","author":"Alberty","year":"1985","journal-title":"J Chem Phys Ref Data"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB45","doi-asserted-by":"crossref","first-page":"695","DOI":"10.1063\/1.555719","volume":"13","author":"Lias","year":"1984","journal-title":"J Phys Chem Ref Data"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB46","doi-asserted-by":"crossref","first-page":"1365","DOI":"10.1021\/ja00786a002","volume":"95","author":"Kriemler","year":"1973","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB47","volume-title":"Dielectric Physics","author":"Chelkowski","year":"1980","unstructured":"In: Dielectric Physics; Elsevier: Amsterdam, 1980."},{"key":"10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R-BIB48","volume-title":"Gmelin Handbook of Inorganic Chemistry, Boron Compounds","volume":"3","author":"Meller","year":"1988","unstructured":"In: Gmelin Handbook of Inorganic Chemistry, Boron Compounds, Vol. 3, 3rd supplement; Springer: New York, 1988."}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2F(SICI)1096-987X(200006)21:8%3C607::AID-JCC3%3E3.0.CO;2-R","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/(SICI)1096-987X(200006)21:8%3C607::AID-JCC3%3E3.0.CO;2-R","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,12,29]],"date-time":"2023-12-29T22:41:02Z","timestamp":1703889662000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2000,6]]},"references-count":89,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2000,6]]}},"URL":"https:\/\/doi.org\/10.1002\/(sici)1096-987x(200006)21:8<607::aid-jcc3>3.0.co;2-r","relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2000,6]]}}}